2-[(2-cyano-6-methoxyphenyl)carbamoylamino]pent-4-enoic acid

C14H15N3O4 — CID 107468882

IUPAC2-[(2-cyano-6-methoxyphenyl)carbamoylamino]pent-4-enoic acid
SMILESC=CCC(NC(=O)Nc1c(C#N)cccc1OC)C(=O)O
InChIInChI=1S/C14H15N3O4/c1-3-5-10(13(18)19)16-14(20)17-12-9(8-15)6-4-7-11(12)21-2/h3-4,6-7,10H,1,5H2,2H3,(H,18,19)(H2,16,17,20)
InChIKeyYXILLEPDOYUMIQ-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.72
Rot. Bonds6

About 2-[(2-cyano-6-methoxyphenyl)carbamoylamino]pent-4-enoic acid

2-[(2-cyano-6-methoxyphenyl)carbamoylamino]pent-4-enoic acid (PubChem CID 107468882) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 2-[(2-cyano-6-methoxyphenyl)carbamoylamino]pent-4-enoic acid.

Molecular Properties

Compound Name2-[(2-cyano-6-methoxyphenyl)carbamoylamino]pent-4-enoic acid
PubChem CID107468882
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name2-[(2-cyano-6-methoxyphenyl)carbamoylamino]pent-4-enoic acid
SMILESC=CCC(NC(=O)Nc1c(C#N)cccc1OC)C(=O)O
InChIInChI=1S/C14H15N3O4/c1-3-5-10(13(18)19)16-14(20)17-12-9(8-15)6-4-7-11(12)21-2/h3-4,6-7,10H,1,5H2,2H3,(H,18,19)(H2,16,17,20)
InChIKeyYXILLEPDOYUMIQ-UHFFFAOYSA-N
XLogP1.72
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(2-cyano-6-methoxyphenyl)carbamoylamino]cyclopropane-1-carboxylic acid
CID 107468863
1-butyl-3-(2-cyano-6-methoxyphenyl)urea
CID 107467258
1-(2-cyano-6-methoxyphenyl)-3-pentylurea
CID 10377977
N-(2-cyano-6-methoxyphenyl)formamide
CID 107468180
2-[(2,6-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 108867844
3-amino-N-(2-cyano-6-methoxyphenyl)-2-methoxypropanamide
CID 106114168
1-(2-chlorophenyl)-3-(2-cyano-6-methoxyphenyl)urea
CID 107468189
N-(2-cyano-6-methoxyphenyl)-2,2,2-trifluoroacetamide
CID 107468131
methyl 3-amino-2-(2-cyano-6-methoxyanilino)propanoate
CID 114242386
(2S)-2-amino-N-(2-cyano-6-methoxyphenyl)-3-methylpentanamide
CID 107467870
N-(2-cyano-6-methoxyphenyl)-2-phenylsulfanylacetamide
CID 107467897
N-(2-cyano-6-methoxyphenyl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 107467908

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyano-6-methoxyphenyl)carbamoylamino]pent-4-enoic acid?
The IUPAC name of 2-[(2-cyano-6-methoxyphenyl)carbamoylamino]pent-4-enoic acid (CID 107468882) is 2-[(2-cyano-6-methoxyphenyl)carbamoylamino]pent-4-enoic acid.
What is the SMILES notation for 2-[(2-cyano-6-methoxyphenyl)carbamoylamino]pent-4-enoic acid?
The canonical SMILES for 2-[(2-cyano-6-methoxyphenyl)carbamoylamino]pent-4-enoic acid is C=CCC(NC(=O)Nc1c(C#N)cccc1OC)C(=O)O.
What is the InChIKey of 2-[(2-cyano-6-methoxyphenyl)carbamoylamino]pent-4-enoic acid?
The InChIKey is YXILLEPDOYUMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-3-5-10(13(18)19)16-14(20)17-12-9(8-15)6-4-7-11(12)21-2/h3-4,6-7,10H,1,5H2,2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(2-cyano-6-methoxyphenyl)carbamoylamino]pent-4-enoic acid?
2-[(2-cyano-6-methoxyphenyl)carbamoylamino]pent-4-enoic acid has a molecular weight of 289.29 g/mol, XLogP of 1.72, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyano-6-methoxyphenyl)carbamoylamino]pent-4-enoic acid is sourced from PubChem (CID 107468882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).